6HVI

Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 65 2 2
Unit cell lengths	103.036, 103.036, 255.012
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.770 - 1.960
R-factor	0.1872
Rwork	0.186
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.587
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.770	47.770	2.080
High resolution limit [Å]	1.960	5.840	1.960
Rmerge	0.103	0.025	1.005
Rmeas	0.107	0.026	1.047
Number of reflections	58353	2483	9216
<I/σ(I)>	22.04		2.73
Completeness [%]	99.9	99.6	99.6
Redundancy	12.981	11.48	12.589
CC(1/2)	0.999	1.000	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.16M Monosaccharides, 30% GOL_P4K, 0.1M MOPS/Hepes pH 7.5